Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Alexey I. Baranov"'
Autor:
Michael Ruck, Yurii Prots, Marc Uhlarz, Thomas Doert, Joachim Wosnitza, L. Opherden, Mauro Coduri, Thomas Herrmannsdörfer, Alexey I. Baranov, Anna Isaeva, Alexander Ovchinnikov, Pavlo Golub, Maria Roslova
Publikováno v:
Inorganic Chemistry 56(2017), 11513-11523
Metal-rich, mixed copper−rhodium sulfide Cu3−δRh34S30 that represents a new Cu-filled variant of the Rh17S15 structure has been synthesized and structurally characterized. Copper content in the [CuRh8] cubic cluster was found to vary notably dep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9906dbead61c3163bba7afa410d165d2
https://doi.org/10.1021/acs.inorgchem.7b01102
https://doi.org/10.1021/acs.inorgchem.7b01102
Autor:
Kati Finzel, Alexey I. Baranov
Publikováno v:
International Journal of Quantum Chemistry. 117:40-47
A simple local model for the Slater exchange potential is determined by least square fit procedure from Hartree–Fock (HF) atomic data. Since the Slater potential is the exact exchange potential yielding HF electron density from Levy-Perdew-Sahni de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::121225a32633b62adb23bda5d6021ed9
https://doi.org/10.1002/qua.25312
https://doi.org/10.1002/qua.25312
Autor:
Yuri Grin, Walter Schnelle, Matej Bobnar, Rodrigo Castillo, Alexey I. Baranov, Raul Cardoso-Gil, Ulrich Schwarz, Ulrich Burkhardt
Publikováno v:
Zeitschrift für Naturforschung B. 71:585-592
The crystal structures of the trigermanidesAEGe3(tI32) (AE= Ca, Sr, Ba; space groupI4/mmm, for SrGe3:a= 7.7873(1),c= 12.0622(3) Å) comprise Ge2dumbbells forming layered Ge substructures which enclose embeddedAEatoms. The chemical bonding analysis by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d0d5d219e426d421f158fc2b9f62620
https://doi.org/10.1515/znb-2016-0047
https://doi.org/10.1515/znb-2016-0047
Autor:
Ulrich Schwarz, Ulrich Burkhardt, Walter Schnelle, Rodrigo Castillo, Alexey I. Baranov, Raul Cardoso-Gil, Matej Bobnar
Publikováno v:
Inorganic Chemistry. 55:4498-4503
We report the high-pressure high-temperature synthesis (P = 15 GPa, T = 1300 K) of BaGe3(tI32) adopting a CaGe3-type crystal structure. Bonding analysis reveals layers of covalently bonded germanium dumbbells being involved in multicenter Ba-Ge inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1973584122c8df13ee1be30eec73ca39
https://doi.org/10.1021/acs.inorgchem.6b00299
https://doi.org/10.1021/acs.inorgchem.6b00299
Autor:
Frank R. Wagner, Miroslav Kohout, Alexey I. Baranov, H. Rosner, Marc Armbrüster, Kati Finzel, Alim Ormeci, Y. Grin
Publikováno v:
Molecular Physics. 114:1250-1259
Chemical bonding in the highly selective hydrogenation catalyst GaPd is analysed by means of quantum chemical calculations employing the bonding analysis techniques in real space, in particular the quantum theory of atoms in molecules, the delocalisa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca37cde3818379c3eb5455f4dbd631c7
https://doi.org/10.1080/00268976.2015.1093664
https://doi.org/10.1080/00268976.2015.1093664
Autor:
Maria, Roslova, Pavlo, Golub, Lars, Opherden, Alexander, Ovchinnikov, Marc, Uhlarz, Alexey I, Baranov, Yurii, Prots, Anna, Isaeva, Mauro, Coduri, Thomas, Herrmannsdörfer, Joachim, Wosnitza, Thomas, Doert, Michael, Ruck
Publikováno v:
Inorganic chemistry. 56(19)
Metal-rich, mixed copper-rhodium sulfide Cu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::42a625d8e179c7b2db25e9de72e80d7c
https://pubmed.ncbi.nlm.nih.gov/28901753
https://pubmed.ncbi.nlm.nih.gov/28901753
Autor:
Alexey I. Baranov, Ángel Martín Pendás
Publikováno v:
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
BA 4911/1-1, DFG, Deutsche Forschungsgemeinschaft
Deutsche Forschungsgemeinschaft for provided computational resources within the Project BA-4911/1-1.
Deutsche Forschungsgemeinschaft for provided computational resources within the Project BA-4911/1-1.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27d0b36d154e2caec04bad2eccf525c2
http://hdl.handle.net/10651/44642
http://hdl.handle.net/10651/44642
Publikováno v:
Zeitschrift für anorganische und allgemeine Chemie. 640:2742-2746
Bi2Pt(hP9) or γ-Bi2Pt is a high-temperature modification, which is metastable below 420 °C. We obtained Bi2Pt(hP9) by reducing the layered bismuth subiodide Bi13Pt3I7 with a high excess of n-butyllithium at 70 °C. The crystals endure the heterogen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f078b4adee780648fb4b73ac8a6b47aa
https://doi.org/10.1002/zaac.201400331
https://doi.org/10.1002/zaac.201400331
Publikováno v:
Zeitschrift für anorganische und allgemeine Chemie. 639:2065-2070
Topological aspects of the experimental electron density in TiB2 reconstructed on base of the multipole model are obtained from high-resolution single-crystal X-ray diffraction data. The features of electron density are compared with quantum chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51d8da809a13cd682e209c8f24c031f4
https://doi.org/10.1002/zaac.201200524
https://doi.org/10.1002/zaac.201200524
Publikováno v:
Zeitschrift für anorganische und allgemeine Chemie. 639:2025-2035
On the basis of QTAIM and ELI-D partitioning of position space two- and three-center delocalization indices were calculated for fifteen MB2 phases with the crystal structure of AlB2 type. The bonding picture in main-group metal diborides is closest r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e3e716571066f84e20638e3843093de
https://doi.org/10.1002/zaac.201200523
https://doi.org/10.1002/zaac.201200523